3-[(3R)-oxolan-3-yl]-5-(4,5,6,7-tetrahydro-1-benzothiophen-3-yl)-1,2,4-oxadiazole

C14H16N2O2S — CID 97446180

IUPAC3-[(3R)-oxolan-3-yl]-5-(4,5,6,7-tetrahydro-1-benzothiophen-3-yl)-1,2,4-oxadiazole
SMILESc1sc2c(c1-c1nc([C@H]3CCOC3)no1)CCCC2
InChIInChI=1S/C14H16N2O2S/c1-2-4-12-10(3-1)11(8-19-12)14-15-13(16-18-14)9-5-6-17-7-9/h8-9H,1-7H2/t9-/m0/s1
InChIKeyGTDLBQJJORLTOK-VIFPVBQESA-N
MW276.36 g/mol
LogP3.18
Rot. Bonds2

About 3-[(3R)-oxolan-3-yl]-5-(4,5,6,7-tetrahydro-1-benzothiophen-3-yl)-1,2,4-oxadiazole

3-[(3R)-oxolan-3-yl]-5-(4,5,6,7-tetrahydro-1-benzothiophen-3-yl)-1,2,4-oxadiazole (PubChem CID 97446180) has the molecular formula C14H16N2O2S and a molecular weight of 276.36 g/mol. Its IUPAC name is 3-[(3R)-oxolan-3-yl]-5-(4,5,6,7-tetrahydro-1-benzothiophen-3-yl)-1,2,4-oxadiazole.

Molecular Properties

Compound Name3-[(3R)-oxolan-3-yl]-5-(4,5,6,7-tetrahydro-1-benzothiophen-3-yl)-1,2,4-oxadiazole
PubChem CID97446180
Molecular FormulaC14H16N2O2S
Molecular Weight276.36 g/mol
Exact Mass276.09
IUPAC Name3-[(3R)-oxolan-3-yl]-5-(4,5,6,7-tetrahydro-1-benzothiophen-3-yl)-1,2,4-oxadiazole
SMILESc1sc2c(c1-c1nc([C@H]3CCOC3)no1)CCCC2
InChIInChI=1S/C14H16N2O2S/c1-2-4-12-10(3-1)11(8-19-12)14-15-13(16-18-14)9-5-6-17-7-9/h8-9H,1-7H2/t9-/m0/s1
InChIKeyGTDLBQJJORLTOK-VIFPVBQESA-N
XLogP3.18
TPSA48.15 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.36
LogP ≤ 53.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[(3R)-oxolan-3-yl]-5-(4,5,6,7-tetrahydro-1-benzothiophen-3-yl)-1,2,4-oxadiazole?
The IUPAC name of 3-[(3R)-oxolan-3-yl]-5-(4,5,6,7-tetrahydro-1-benzothiophen-3-yl)-1,2,4-oxadiazole (CID 97446180) is 3-[(3R)-oxolan-3-yl]-5-(4,5,6,7-tetrahydro-1-benzothiophen-3-yl)-1,2,4-oxadiazole.
What is the SMILES notation for 3-[(3R)-oxolan-3-yl]-5-(4,5,6,7-tetrahydro-1-benzothiophen-3-yl)-1,2,4-oxadiazole?
The canonical SMILES for 3-[(3R)-oxolan-3-yl]-5-(4,5,6,7-tetrahydro-1-benzothiophen-3-yl)-1,2,4-oxadiazole is c1sc2c(c1-c1nc([C@H]3CCOC3)no1)CCCC2.
What is the InChIKey of 3-[(3R)-oxolan-3-yl]-5-(4,5,6,7-tetrahydro-1-benzothiophen-3-yl)-1,2,4-oxadiazole?
The InChIKey is GTDLBQJJORLTOK-VIFPVBQESA-N. The full InChI is InChI=1S/C14H16N2O2S/c1-2-4-12-10(3-1)11(8-19-12)14-15-13(16-18-14)9-5-6-17-7-9/h8-9H,1-7H2/t9-/m0/s1.
What are the key properties of 3-[(3R)-oxolan-3-yl]-5-(4,5,6,7-tetrahydro-1-benzothiophen-3-yl)-1,2,4-oxadiazole?
3-[(3R)-oxolan-3-yl]-5-(4,5,6,7-tetrahydro-1-benzothiophen-3-yl)-1,2,4-oxadiazole has a molecular weight of 276.36 g/mol, XLogP of 3.18, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3R)-oxolan-3-yl]-5-(4,5,6,7-tetrahydro-1-benzothiophen-3-yl)-1,2,4-oxadiazole is sourced from PubChem (CID 97446180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).